CID 3040958

53219-40-2

Structural Information

Molecular Formula
C18H18F3NO4
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2C(F)(F)F)C(=O)OC
InChI
InChI=1S/C18H18F3NO4/c1-9-13(16(23)25-3)15(14(10(2)22-9)17(24)26-4)11-7-5-6-8-12(11)18(19,20)21/h5-8,15,22H,1-4H3
InChIKey
FDTDMXFVIWKZNB-UHFFFAOYSA-N
Compound name
dimethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

369.1188 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.12608 182.3
[M+Na]+ 392.10802 190.7
[M-H]- 368.11152 183.0
[M+NH4]+ 387.15262 193.1
[M+K]+ 408.08196 186.8
[M+H-H2O]+ 352.11606 172.1
[M+HCOO]- 414.11700 195.4
[M+CH3COO]- 428.13265 215.5
[M+Na-2H]- 390.09347 180.3
[M]+ 369.11825 181.0
[M]- 369.11935 181.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe